2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile

C13H16N2O2 — CID 82837638

IUPAC2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile
SMILESCOc1ccc(NC(C#N)C2CCCO2)cc1
InChIInChI=1S/C13H16N2O2/c1-16-11-6-4-10(5-7-11)15-12(9-14)13-3-2-8-17-13/h4-7,12-13,15H,2-3,8H2,1H3
InChIKeyJQQZDZLWYPNAGA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile

2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile (PubChem CID 82837638) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile
PubChem CID82837638
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile
SMILESCOc1ccc(NC(C#N)C2CCCO2)cc1
InChIInChI=1S/C13H16N2O2/c1-16-11-6-4-10(5-7-11)15-12(9-14)13-3-2-8-17-13/h4-7,12-13,15H,2-3,8H2,1H3
InChIKeyJQQZDZLWYPNAGA-UHFFFAOYSA-N
XLogP2.18
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyanilino)-2-(oxolan-3-yl)acetonitrile
CID 54886831
N-[cyclohexyl(oxolan-2-yl)methyl]-4-methoxyaniline
CID 11369757
1-(4-methoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43481680
2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82838217
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
2-(3-methoxyanilino)-2-(oxan-3-yl)acetonitrile
CID 63739529
N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
methyl (2R)-2-(4-methoxyphenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 135058981
2-(3-methoxyanilino)-2-(oxolan-2-yl)acetamide
CID 82838220
N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 162409373
2-(4-methoxyphenoxy)oxolane
CID 135060561
methyl 2-(4-fluoroanilino)-2-(oxolan-2-yl)acetate
CID 82836869

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile?
The IUPAC name of 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile (CID 82837638) is 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile is COc1ccc(NC(C#N)C2CCCO2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile?
The InChIKey is JQQZDZLWYPNAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-16-11-6-4-10(5-7-11)15-12(9-14)13-3-2-8-17-13/h4-7,12-13,15H,2-3,8H2,1H3.
What are the key properties of 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile?
2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-2-(oxolan-2-yl)acetonitrile is sourced from PubChem (CID 82837638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).